Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2015 ****************************************** %chk=D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisatio n.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- gauche optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82851 0.34111 1.18089 H 0.2411 0.3525 1.20739 H -1.38814 0.60274 2.05454 C -1.47443 -0.0047 0.04081 H -2.54404 -0.0161 0.01431 C -0.66899 -0.38126 -1.21659 H -0.47937 -1.43432 -1.21659 H -1.22861 -0.11962 -2.09025 C 0.66899 0.38126 -1.21659 H 1.22861 0.11962 -2.09025 H 0.47937 1.43432 -1.21659 C 1.47443 0.0047 0.04081 H 2.54404 0.0161 0.01431 C 0.82851 -0.34111 1.18089 H 1.38814 -0.60274 2.05454 H -0.2411 -0.3525 1.20739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4713 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4713 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 59.9999 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828512 0.341108 1.180887 2 1 0 0.241099 0.352503 1.207385 3 1 0 -1.388137 0.602742 2.054539 4 6 0 -1.474430 -0.004698 0.040810 5 1 0 -2.544041 -0.016095 0.014313 6 6 0 -0.668988 -0.381255 -1.216595 7 1 0 -0.479369 -1.434320 -1.216595 8 1 0 -1.228614 -0.119621 -2.090246 9 6 0 0.668988 0.381255 -1.216595 10 1 0 1.228614 0.119621 -2.090246 11 1 0 0.479369 1.434320 -1.216595 12 6 0 1.474430 0.004698 0.040810 13 1 0 2.544041 0.016095 0.014313 14 6 0 0.828512 -0.341108 1.180887 15 1 0 1.388137 -0.602742 2.054539 16 1 0 -0.241099 -0.352503 1.207385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 3.327561 3.641062 4.210284 2.148263 2.483995 9 C 2.827019 2.461624 3.870547 2.514810 3.463608 10 H 3.870547 3.450187 4.925447 3.444315 4.322097 11 H 2.941697 2.665104 3.857384 2.732978 3.572093 12 C 2.591619 1.732908 3.550641 2.948875 4.018613 13 H 3.583384 2.615365 4.468635 4.018613 5.088185 14 C 1.791967 0.909314 2.562743 2.591619 3.583384 15 H 2.562743 1.716350 3.026696 3.550641 4.468635 16 H 0.909314 0.854136 1.716350 1.732908 2.615365 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540001 2.148264 2.148264 0.000000 10 H 2.148264 2.468847 2.468848 1.070000 0.000000 11 H 2.148264 3.024611 2.468847 1.070000 1.747303 12 C 2.514810 2.732978 3.444315 1.540000 2.148263 13 H 3.463608 3.572093 4.322097 2.272510 2.483995 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 3.870547 3.857384 4.925447 3.490808 4.210284 16 H 2.461624 2.665104 3.450187 2.691159 3.641062 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217769 0.869116 -1.180886 2 1 0 -0.383651 -0.187615 -1.207385 3 1 0 -0.395765 1.460682 -2.054538 4 6 0 0.217769 1.458267 -0.040810 5 1 0 0.383653 2.514998 -0.014313 6 6 0 0.473950 0.606854 1.216595 7 1 0 1.488547 0.267012 1.216595 8 1 0 0.295954 1.198421 2.090246 9 6 0 -0.473950 -0.606854 1.216595 10 1 0 -0.295954 -1.198421 2.090246 11 1 0 -1.488547 -0.267012 1.216595 12 6 0 -0.217769 -1.458267 -0.040810 13 1 0 -0.383653 -2.514998 -0.014313 14 6 0 0.217769 -0.869116 -1.180886 15 1 0 0.395765 -1.460682 -2.054538 16 1 0 0.383651 0.187615 -1.207385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731380 4.5373044 2.6292969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857830840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.009833819 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34980 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53897 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93983 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670535 0.656750 0.337460 0.526018 -0.041535 -0.131918 2 H 0.656750 0.989378 -0.033573 -0.005553 0.002209 -0.013654 3 H 0.337460 -0.033573 0.400725 -0.028927 -0.003487 0.002787 4 C 0.526018 -0.005553 -0.028927 5.484744 0.412172 0.309623 5 H -0.041535 0.002209 -0.003487 0.412172 0.422575 -0.025382 6 C -0.131918 -0.013654 0.002787 0.309623 -0.025382 5.473727 7 H -0.004262 -0.000915 0.000050 -0.057976 0.000319 0.391505 8 H 0.004917 0.000388 -0.000079 -0.040888 -0.000976 0.377189 9 C 0.030684 0.020809 -0.000568 -0.103940 0.002461 0.210389 10 H -0.001362 -0.000690 0.000008 0.004551 -0.000044 -0.033481 11 H 0.011675 0.004336 -0.000124 -0.007446 0.000196 -0.054040 12 C -0.108051 -0.146139 0.002212 0.023437 -0.000165 -0.103940 13 H -0.000621 -0.002575 0.000002 -0.000165 0.000000 0.002461 14 C -0.797761 -0.481887 0.025018 -0.108051 -0.000621 0.030684 15 H 0.025018 0.021145 -0.001514 0.002212 0.000002 -0.000568 16 H -0.481887 -0.459113 0.021145 -0.146139 -0.002575 0.020809 7 8 9 10 11 12 1 C -0.004262 0.004917 0.030684 -0.001362 0.011675 -0.108051 2 H -0.000915 0.000388 0.020809 -0.000690 0.004336 -0.146139 3 H 0.000050 -0.000079 -0.000568 0.000008 -0.000124 0.002212 4 C -0.057976 -0.040888 -0.103940 0.004551 -0.007446 0.023437 5 H 0.000319 -0.000976 0.002461 -0.000044 0.000196 -0.000165 6 C 0.391505 0.377189 0.210389 -0.033481 -0.054040 -0.103940 7 H 0.503204 -0.025563 -0.054040 0.000467 0.002979 -0.007446 8 H -0.025563 0.502183 -0.033481 -0.003746 0.000467 0.004551 9 C -0.054040 -0.033481 5.473727 0.377189 0.391505 0.309623 10 H 0.000467 -0.003746 0.377189 0.502183 -0.025563 -0.040888 11 H 0.002979 0.000467 0.391505 -0.025563 0.503204 -0.057976 12 C -0.007446 0.004551 0.309623 -0.040888 -0.057976 5.484744 13 H 0.000196 -0.000044 -0.025382 -0.000976 0.000319 0.412172 14 C 0.011675 -0.001362 -0.131918 0.004917 -0.004262 0.526018 15 H -0.000124 0.000008 0.002787 -0.000079 0.000050 -0.028927 16 H 0.004336 -0.000690 -0.013654 0.000388 -0.000915 -0.005553 13 14 15 16 1 C -0.000621 -0.797761 0.025018 -0.481887 2 H -0.002575 -0.481887 0.021145 -0.459113 3 H 0.000002 0.025018 -0.001514 0.021145 4 C -0.000165 -0.108051 0.002212 -0.146139 5 H 0.000000 -0.000621 0.000002 -0.002575 6 C 0.002461 0.030684 -0.000568 0.020809 7 H 0.000196 0.011675 -0.000124 0.004336 8 H -0.000044 -0.001362 0.000008 -0.000690 9 C -0.025382 -0.131918 0.002787 -0.013654 10 H -0.000976 0.004917 -0.000079 0.000388 11 H 0.000319 -0.004262 0.000050 -0.000915 12 C 0.412172 0.526018 -0.028927 -0.005553 13 H 0.422575 -0.041535 -0.003487 0.002209 14 C -0.041535 6.670535 0.337460 0.656750 15 H -0.003487 0.337460 0.400725 -0.033573 16 H 0.002209 0.656750 -0.033573 0.989378 Mulliken charges: 1 1 C -0.695659 2 H 0.449084 3 H 0.278866 4 C -0.263672 5 H 0.234850 6 C -0.456191 7 H 0.235596 8 H 0.217125 9 C -0.456191 10 H 0.217125 11 H 0.235596 12 C -0.263672 13 H 0.234850 14 C -0.695659 15 H 0.278866 16 H 0.449084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032291 4 C -0.028822 6 C -0.003469 9 C -0.003469 12 C -0.028822 14 C 0.032291 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8225 YY= -37.9557 ZZ= -34.6378 XY= 0.7599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3505 YY= 0.5163 ZZ= 3.8342 XY= 0.7599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1372 XYY= 0.0000 XXY= 0.0000 XXZ= 2.8186 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7841 XYZ= 1.2487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4015 YYYY= -301.5485 ZZZZ= -294.5710 XXXY= -19.8162 XXXZ= 0.0000 YYYX= -13.2332 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.5622 XXZZ= -71.1888 YYZZ= -96.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.0547 N-N= 2.432857830840D+02 E-N=-1.024390589431D+03 KE= 2.328572003804D+02 Symmetry A KE= 1.171604643421D+02 Symmetry B KE= 1.156967360383D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.362699290 0.320952940 -0.018707496 2 1 -0.133084480 0.416986992 0.028370628 3 1 0.007679903 -0.006535354 0.010233875 4 6 -0.006021538 0.018074464 -0.036899158 5 1 -0.000356344 -0.010242988 0.004271887 6 6 -0.021101475 0.021671000 0.022735101 7 1 0.004216048 -0.012019815 -0.000588299 8 1 -0.008853601 -0.002214060 -0.009416538 9 6 0.021101475 -0.021671000 0.022735101 10 1 0.008853601 0.002214060 -0.009416538 11 1 -0.004216048 0.012019815 -0.000588299 12 6 0.006021538 -0.018074464 -0.036899158 13 1 0.000356344 0.010242988 0.004271887 14 6 0.362699290 -0.320952940 -0.018707496 15 1 -0.007679903 0.006535354 0.010233875 16 1 0.133084480 -0.416986992 0.028370628 ------------------------------------------------------------------- Cartesian Forces: Max 0.416986992 RMS 0.134028389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127904282 RMS 0.434916385 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.52778355D+00 EMin= 2.36809451D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431939 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331836 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 ClnCor: largest displacement from symmetrization is 3.19D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R2 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R3 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R4 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R5 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R6 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R7 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R8 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R9 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R15 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 A1 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A2 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A3 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A4 2.09440 -0.55374 0.00000 -0.06077 -0.06093 2.03346 A5 2.09440 1.10516 0.00000 0.12128 0.12112 2.21551 A6 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A7 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A8 1.91063 -0.79360 0.00000 -0.08917 -0.08897 1.82166 A9 1.91063 0.67214 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A12 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A13 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A14 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.67214 0.00000 0.07388 0.07378 1.98441 A16 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A17 1.91063 -0.79360 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A19 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10516 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55374 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A23 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 3.14159 0.49355 0.00000 0.05718 0.05717 -3.08442 D2 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D3 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D4 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D5 1.57080 0.57061 0.00000 0.06649 0.06779 1.63858 D6 -2.61799 0.43278 0.00000 0.05096 0.05155 -2.56644 D7 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D8 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D9 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D10 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D11 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D12 -1.04720 0.56225 0.00000 0.06528 0.06497 -0.98223 D13 1.04720 1.12790 0.00000 0.12976 0.12796 1.17516 D14 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D15 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D16 -1.04720 0.56225 0.00000 0.06528 0.06497 -0.98223 D17 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D18 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D19 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D20 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D21 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D22 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D23 -2.61799 0.43278 0.00000 0.05096 0.05155 -2.56644 D24 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D25 1.57080 0.57061 0.00000 0.06649 0.06779 1.63858 D26 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D27 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D28 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D29 3.14159 0.49355 0.00000 0.05718 0.05717 -3.08442 Item Value Threshold Converged? Maximum Force 1.127904 0.000450 NO RMS Force 0.434916 0.000300 NO Maximum Displacement 1.065943 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440711D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214133 0.529185 1.211034 2 1 0 -0.185037 0.661677 1.441438 3 1 0 -1.952210 0.797881 1.937858 4 6 0 -1.609064 0.069254 0.000738 5 1 0 -2.664214 0.015998 -0.168866 6 6 0 -0.687684 -0.351587 -1.191557 7 1 0 -0.481700 -1.402287 -1.190541 8 1 0 -1.247218 -0.088395 -2.065605 9 6 0 0.687684 0.351587 -1.191557 10 1 0 1.247218 0.088395 -2.065605 11 1 0 0.481700 1.402287 -1.190541 12 6 0 1.609064 -0.069254 0.000738 13 1 0 2.664214 -0.015998 -0.168866 14 6 0 1.214133 -0.529185 1.211034 15 1 0 1.952210 -0.797881 1.937858 16 1 0 0.185037 -0.661677 1.441438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062863 0.000000 3 H 1.070153 1.840620 0.000000 4 C 1.353634 2.110553 2.097875 0.000000 5 H 2.066451 3.025938 2.357239 1.070020 0.000000 6 C 2.612538 2.865663 3.565605 1.564487 2.255591 7 H 3.167745 3.357867 4.097563 2.203527 2.796198 8 H 3.334496 3.740346 4.160555 2.103702 2.369894 9 C 3.069348 2.791141 4.118429 2.603139 3.520474 10 H 4.121760 3.831365 5.173724 3.525406 4.347662 11 H 3.066875 2.814313 4.009502 2.750894 3.586418 12 C 3.129439 2.414266 4.145724 3.221108 4.277493 13 H 4.152460 3.342239 5.139266 4.277493 5.328525 14 C 2.648890 1.851733 3.509288 3.129439 4.152460 15 H 3.509288 2.635254 4.217931 4.145724 5.139266 16 H 1.851733 1.374126 2.635254 2.414266 3.342239 6 7 8 9 10 6 C 0.000000 7 H 1.070702 0.000000 8 H 1.070657 1.754442 0.000000 9 C 1.544697 2.107969 2.168268 0.000000 10 H 2.168268 2.444796 2.500692 1.070657 0.000000 11 H 2.107969 2.965431 2.444796 1.070702 1.754442 12 C 2.603139 2.750894 3.525406 1.564487 2.103702 13 H 3.520474 3.586418 4.347662 2.255591 2.369894 14 C 3.069348 3.066875 4.121760 2.612538 3.334496 15 H 4.118429 4.009502 5.173724 3.565605 4.160555 16 H 2.791141 2.814313 3.831365 2.865663 3.740346 11 12 13 14 15 11 H 0.000000 12 C 2.203527 0.000000 13 H 2.796198 1.070020 0.000000 14 C 3.167745 1.353634 2.066451 0.000000 15 H 4.097563 2.097875 2.357239 1.070153 0.000000 16 H 3.357867 2.110553 3.025938 1.062863 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265914 1.297476 -1.207749 2 1 0 -0.608924 0.318224 -1.438153 3 1 0 -0.375719 2.075228 -1.934572 4 6 0 0.265914 1.588450 0.002548 5 1 0 0.536813 2.609622 0.172152 6 6 0 0.486546 0.599830 1.194843 7 1 0 1.471694 0.180445 1.193827 8 1 0 0.345103 1.201778 2.068891 9 6 0 -0.486546 -0.599830 1.194843 10 1 0 -0.345103 -1.201778 2.068891 11 1 0 -1.471694 -0.180445 1.193827 12 6 0 -0.265914 -1.588450 0.002548 13 1 0 -0.536813 -2.609622 0.172152 14 6 0 0.265914 -1.297476 -1.207749 15 1 0 0.375719 -2.075228 -1.934572 16 1 0 0.608924 -0.318224 -1.438153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311206 3.3585305 2.2093628 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8094201192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.000000 0.000000 0.021432 Ang= 2.46 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.627571734 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038467576 0.013146545 -0.045039937 2 1 -0.028426983 0.031982169 0.002840597 3 1 -0.002181356 0.001704438 0.002571892 4 6 0.026048449 0.009332014 0.027263576 5 1 -0.003206375 -0.006333008 -0.004549860 6 6 -0.005358277 0.013699597 0.027930014 7 1 -0.008197772 -0.012259428 0.001893416 8 1 0.000698406 -0.000825827 -0.012909698 9 6 0.005358277 -0.013699597 0.027930014 10 1 -0.000698406 0.000825827 -0.012909698 11 1 0.008197772 0.012259428 0.001893416 12 6 -0.026048449 -0.009332014 0.027263576 13 1 0.003206375 0.006333008 -0.004549860 14 6 0.038467576 -0.013146545 -0.045039937 15 1 0.002181356 -0.001704438 0.002571892 16 1 0.028426983 -0.031982169 0.002840597 ------------------------------------------------------------------- Cartesian Forces: Max 0.045039937 RMS 0.018819172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130217654 RMS 0.047380694 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22343. Iteration 1 RMS(Cart)= 0.34559930 RMS(Int)= 0.02039770 Iteration 2 RMS(Cart)= 0.04638788 RMS(Int)= 0.00208873 Iteration 3 RMS(Cart)= 0.00113285 RMS(Int)= 0.00205890 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205890 ClnCor: largest displacement from symmetrization is 2.94D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R2 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R3 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R4 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R5 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R6 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R7 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R8 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R9 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R15 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 A1 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A2 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A3 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A4 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A5 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A6 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A7 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A8 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A12 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A13 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A16 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A18 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A23 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D2 0.02213 0.01428 0.02708 0.00000 0.02706 0.04919 D3 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D4 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D5 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D6 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D7 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D8 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D9 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D10 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D11 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97096 D12 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D13 1.17516 0.10558 0.15656 0.00000 0.15176 1.32692 D14 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D15 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D16 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D17 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D18 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D19 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97096 D20 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D21 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D22 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D23 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D24 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D25 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D26 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D27 0.02213 0.01428 0.02708 0.00000 0.02706 0.04919 D28 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D29 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 Item Value Threshold Converged? Maximum Force 0.130218 0.000450 NO RMS Force 0.047381 0.000300 NO Maximum Displacement 1.192613 0.001800 NO RMS Displacement 0.379030 0.001200 NO Predicted change in Energy=-7.867586D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677204 0.752136 1.202374 2 1 0 -0.760715 1.040220 1.636248 3 1 0 -2.583313 0.999454 1.715626 4 6 0 -1.758811 0.172233 -0.015901 5 1 0 -2.771076 0.063628 -0.345326 6 6 0 -0.710703 -0.309627 -1.116597 7 1 0 -0.487280 -1.357629 -1.112632 8 1 0 -1.272302 -0.043094 -1.989293 9 6 0 0.710703 0.309627 -1.116597 10 1 0 1.272302 0.043094 -1.989293 11 1 0 0.487280 1.357629 -1.112632 12 6 0 1.758811 -0.172233 -0.015901 13 1 0 2.771076 -0.063628 -0.345326 14 6 0 1.677204 -0.752136 1.202374 15 1 0 2.583313 -0.999454 1.715626 16 1 0 0.760715 -1.040220 1.636248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.054131 0.000000 3 H 1.070340 1.824782 0.000000 4 C 1.351717 2.116410 2.088608 0.000000 5 H 2.016426 2.986958 2.271244 1.070045 0.000000 6 C 2.727470 3.066389 3.638935 1.594444 2.231438 7 H 3.350564 3.657976 4.236536 2.271583 2.797222 8 H 3.314072 3.818355 4.065966 2.043853 2.227182 9 C 3.357908 3.205775 4.398625 2.707197 3.574656 10 H 4.403301 4.274571 5.432018 3.619199 4.364854 11 H 3.226588 3.035553 4.189974 2.766389 3.588883 12 C 3.760964 3.247714 4.819241 3.534448 4.547970 13 H 4.779962 4.197458 5.834993 4.547970 5.543613 14 C 3.676260 3.056834 4.635030 3.760964 4.779962 15 H 4.635030 3.917792 5.539825 4.819241 5.834993 16 H 3.056834 2.577397 3.917792 3.247714 4.197458 6 7 8 9 10 6 C 0.000000 7 H 1.071561 0.000000 8 H 1.071461 1.764311 0.000000 9 C 1.550442 2.053027 2.195067 0.000000 10 H 2.195067 2.413853 2.546063 1.071461 0.000000 11 H 2.053027 2.884855 2.413853 1.071561 1.764311 12 C 2.707197 2.766389 3.619199 1.594444 2.043853 13 H 3.574656 3.588883 4.364854 2.231438 2.227182 14 C 3.357908 3.226588 4.403301 2.727470 3.314072 15 H 4.398625 4.189974 5.432018 3.638935 4.065966 16 H 3.205775 3.035553 4.274571 3.066389 3.818355 11 12 13 14 15 11 H 0.000000 12 C 2.271583 0.000000 13 H 2.797222 1.070045 0.000000 14 C 3.350564 1.351717 2.016426 0.000000 15 H 4.236536 2.088608 2.271244 1.070340 0.000000 16 H 3.657976 2.116410 2.986958 1.054131 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290597 1.815014 -1.188292 2 1 0 -0.806881 1.004832 -1.622166 3 1 0 -0.294028 2.754263 -1.701544 4 6 0 0.290597 1.743168 0.029982 5 1 0 0.658446 2.692463 0.359407 6 6 0 0.483627 0.605865 1.130679 7 1 0 1.437605 0.117856 1.126714 8 1 0 0.372142 1.217424 2.003374 9 6 0 -0.483627 -0.605865 1.130679 10 1 0 -0.372142 -1.217424 2.003374 11 1 0 -1.437605 -0.117856 1.126714 12 6 0 -0.290597 -1.743168 0.029982 13 1 0 -0.658446 -2.692463 0.359407 14 6 0 0.290597 -1.815014 -1.188292 15 1 0 0.294028 -2.754263 -1.701544 16 1 0 0.806881 -1.004832 -1.622166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186172 2.3813324 1.7873193 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047713675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.000000 0.000000 0.016590 Ang= 1.90 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652176184 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004124918 -0.017452398 -0.050881795 2 1 0.012660112 0.000066862 0.009541150 3 1 -0.000203211 0.001711489 0.002394228 4 6 0.014781578 0.005482219 0.025805923 5 1 -0.003210096 -0.009852940 -0.007613398 6 6 -0.001943161 0.006624972 0.033509954 7 1 -0.021306202 -0.014590642 0.005395879 8 1 0.010185224 -0.002073015 -0.018151941 9 6 0.001943161 -0.006624972 0.033509954 10 1 -0.010185224 0.002073015 -0.018151941 11 1 0.021306202 0.014590642 0.005395879 12 6 -0.014781578 -0.005482219 0.025805923 13 1 0.003210096 0.009852940 -0.007613398 14 6 -0.004124918 0.017452398 -0.050881795 15 1 0.000203211 -0.001711489 0.002394228 16 1 -0.012660112 -0.000066862 0.009541150 ------------------------------------------------------------------- Cartesian Forces: Max 0.050881795 RMS 0.016525852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040824849 RMS 0.014947904 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00334 RFO step: Lambda=-3.28537924D-02 EMin= 2.36427291D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15333717 RMS(Int)= 0.00905941 Iteration 2 RMS(Cart)= 0.01103057 RMS(Int)= 0.00165281 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165214 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165214 ClnCor: largest displacement from symmetrization is 6.00D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R2 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R3 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R4 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R5 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R6 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R7 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R8 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R9 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R14 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R15 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 A1 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A2 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A3 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A4 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A5 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A6 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A7 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A8 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A12 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A13 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A16 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A23 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -3.01450 -0.00480 -0.03484 -0.08379 -0.11916 -3.13366 D2 0.04919 -0.00382 -0.01348 -0.04057 -0.05353 -0.00434 D3 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D4 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D5 1.72506 0.00305 -0.04308 0.03149 -0.01331 1.71175 D6 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55902 D7 -0.38580 -0.00539 -0.03666 -0.09931 -0.13287 -0.51867 D8 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D9 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D10 2.67788 -0.00379 -0.01530 -0.05393 -0.06685 2.61102 D11 -2.97096 -0.00368 -0.04643 0.09514 0.05132 -2.91964 D12 -0.90356 -0.00094 -0.03920 0.06704 0.02701 -0.87655 D13 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D14 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D15 -3.13404 0.00836 -0.00278 0.03803 0.03003 -3.10401 D16 -0.90356 -0.00094 -0.03920 0.06704 0.02701 -0.87655 D17 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D18 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D19 -2.97096 -0.00368 -0.04643 0.09514 0.05132 -2.91964 D20 2.67788 -0.00379 -0.01530 -0.05393 -0.06685 2.61102 D21 -0.38580 -0.00539 -0.03666 -0.09931 -0.13287 -0.51867 D22 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D23 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55902 D24 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D25 1.72506 0.00305 -0.04308 0.03149 -0.01331 1.71175 D26 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D27 0.04919 -0.00382 -0.01348 -0.04057 -0.05353 -0.00434 D28 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D29 -3.01450 -0.00480 -0.03484 -0.08379 -0.11916 -3.13366 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.613736 0.001800 NO RMS Displacement 0.154975 0.001200 NO Predicted change in Energy=-7.164586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582677 0.614801 1.190125 2 1 0 -0.631795 0.715445 1.650817 3 1 0 -2.449318 0.906073 1.752126 4 6 0 -1.744998 0.161681 -0.040069 5 1 0 -2.757051 0.111222 -0.402369 6 6 0 -0.717339 -0.308896 -1.086848 7 1 0 -0.651935 -1.388883 -1.067720 8 1 0 -1.169937 -0.007787 -2.021563 9 6 0 0.717339 0.308896 -1.086848 10 1 0 1.169937 0.007787 -2.021563 11 1 0 0.651935 1.388883 -1.067720 12 6 0 1.744998 -0.161681 -0.040069 13 1 0 2.757051 -0.111222 -0.402369 14 6 0 1.582677 -0.614801 1.190125 15 1 0 2.449318 -0.906073 1.752126 16 1 0 0.631795 -0.715445 1.650817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061388 0.000000 3 H 1.073196 1.830298 0.000000 4 C 1.321000 2.098802 2.064497 0.000000 5 H 2.041759 3.016185 2.316966 1.076132 0.000000 6 C 2.605117 2.924278 3.540575 1.540543 2.192131 7 H 3.158938 3.437883 4.055729 2.157569 2.669180 8 H 3.297409 3.781406 4.088114 2.070201 2.270437 9 C 3.250886 3.079002 4.294661 2.679650 3.546686 10 H 4.273206 4.151312 5.305341 3.528009 4.248968 11 H 3.269642 3.080897 4.219289 2.882252 3.700851 12 C 3.631766 3.045913 4.684479 3.504944 4.524841 13 H 4.679358 4.047620 5.725645 4.524841 5.518588 14 C 3.395790 2.624057 4.345789 3.631766 4.679358 15 H 4.345789 3.483222 5.223074 4.684479 5.725645 16 H 2.624057 1.908953 3.483222 3.045913 4.047620 6 7 8 9 10 6 C 0.000000 7 H 1.082134 0.000000 8 H 1.081297 1.756579 0.000000 9 C 1.562041 2.181223 2.129740 0.000000 10 H 2.129740 2.485905 2.339926 1.081297 0.000000 11 H 2.181223 3.068560 2.485905 1.082134 1.756579 12 C 2.679650 2.882252 3.528009 1.540543 2.070201 13 H 3.546686 3.700851 4.248968 2.192131 2.270437 14 C 3.250886 3.269642 4.273206 2.605117 3.297409 15 H 4.294661 4.219289 5.305341 3.540575 4.088114 16 H 3.079002 3.080897 4.151312 2.924278 3.781406 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.669180 1.076132 0.000000 14 C 3.158938 1.321000 2.041759 0.000000 15 H 4.055729 2.064497 2.316966 1.073196 0.000000 16 H 3.437883 2.098802 3.016185 1.061388 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239075 1.680979 -1.177493 2 1 0 -0.553162 0.777842 -1.638185 3 1 0 -0.325796 2.591135 -1.739493 4 6 0 0.239075 1.736088 0.052701 5 1 0 0.518190 2.710200 0.415001 6 6 0 0.463821 0.628381 1.099480 7 1 0 1.500693 0.319276 1.080352 8 1 0 0.273436 1.137562 2.034195 9 6 0 -0.463821 -0.628381 1.099480 10 1 0 -0.273436 -1.137562 2.034195 11 1 0 -1.500693 -0.319276 1.080352 12 6 0 -0.239075 -1.736088 0.052701 13 1 0 -0.518190 -2.710200 0.415001 14 6 0 0.239075 -1.680979 -1.177493 15 1 0 0.325796 -2.591135 -1.739493 16 1 0 0.553162 -0.777842 -1.638185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373853 2.5788623 1.8899589 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7611737668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 -0.009569 Ang= -1.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675001065 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004956650 -0.001882553 -0.012810956 2 1 0.003466099 0.004456849 0.003184262 3 1 0.001922784 0.000736503 0.003447914 4 6 0.006861916 -0.000460060 0.001621839 5 1 -0.000487289 -0.002413236 -0.001688323 6 6 -0.002639652 0.014038519 0.013523609 7 1 0.000222082 -0.001759860 -0.000508187 8 1 0.002529853 -0.004978236 -0.006770158 9 6 0.002639652 -0.014038519 0.013523609 10 1 -0.002529853 0.004978236 -0.006770158 11 1 -0.000222082 0.001759860 -0.000508187 12 6 -0.006861916 0.000460060 0.001621839 13 1 0.000487289 0.002413236 -0.001688323 14 6 0.004956650 0.001882553 -0.012810956 15 1 -0.001922784 -0.000736503 0.003447914 16 1 -0.003466099 -0.004456849 0.003184262 ------------------------------------------------------------------- Cartesian Forces: Max 0.014038519 RMS 0.005688349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415363 RMS 0.003683953 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260178D-02 EMin= 2.34643322D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253966 RMS(Int)= 0.03569100 Iteration 2 RMS(Cart)= 0.06953042 RMS(Int)= 0.00167561 Iteration 3 RMS(Cart)= 0.00273763 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107478 ClnCor: largest displacement from symmetrization is 6.17D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R2 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R3 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R4 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R5 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R6 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R7 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R8 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R9 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R14 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R15 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 A1 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A2 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A3 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A4 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A5 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A6 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A7 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A8 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A12 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A13 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A16 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A18 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A19 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A23 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D2 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03394 D3 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D4 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D5 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D6 -2.55902 0.00355 0.00007 0.16859 0.17015 -2.38887 D7 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D8 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D9 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D10 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D11 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76273 D12 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D13 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D14 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D15 -3.10401 0.00149 -0.00004 0.19899 0.19703 -2.90698 D16 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D17 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D18 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D19 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76273 D20 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D21 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D22 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D23 -2.55902 0.00355 0.00007 0.16859 0.17015 -2.38887 D24 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D25 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D26 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D27 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03394 D28 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D29 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.920042 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359535 0.834201 1.069901 2 1 0 -0.367074 1.202310 1.243276 3 1 0 -2.127676 1.142873 1.751535 4 6 0 -1.655724 0.075369 0.015283 5 1 0 -2.679041 -0.203464 -0.159251 6 6 0 -0.656938 -0.396847 -1.032839 7 1 0 -0.433613 -1.445659 -0.913438 8 1 0 -1.124292 -0.277103 -1.999967 9 6 0 0.656938 0.396847 -1.032839 10 1 0 1.124292 0.277103 -1.999967 11 1 0 0.433613 1.445659 -0.913438 12 6 0 1.655724 -0.075369 0.015283 13 1 0 2.679041 0.203464 -0.159251 14 6 0 1.359535 -0.834201 1.069901 15 1 0 2.127676 -1.142873 1.751535 16 1 0 0.367074 -1.202310 1.243276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072634 0.000000 3 H 1.072354 1.833461 0.000000 4 C 1.332582 2.106794 2.092098 0.000000 5 H 2.080543 3.047700 2.401610 1.074890 0.000000 6 C 2.535870 2.796788 3.505217 1.522865 2.211211 7 H 3.160495 3.415784 4.083188 2.160926 2.674658 8 H 3.273290 3.644265 4.134837 2.113738 2.410582 9 C 2.946008 2.622608 4.007914 2.559358 3.500327 10 H 3.987963 3.687656 5.039705 3.439537 4.252590 11 H 2.742790 2.313381 3.708633 2.665622 3.602363 12 C 3.321344 2.689264 4.337372 3.314876 4.340168 13 H 4.268343 3.499085 5.257198 4.340168 5.373513 14 C 3.190127 2.675559 4.066213 3.321344 4.268343 15 H 4.066213 3.461501 4.830389 4.337372 5.257198 16 H 2.675559 2.514194 3.461501 2.689264 3.499085 6 7 8 9 10 6 C 0.000000 7 H 1.078952 0.000000 8 H 1.080784 1.738708 0.000000 9 C 1.534999 2.144384 2.135960 0.000000 10 H 2.135960 2.564277 2.315874 1.080784 0.000000 11 H 2.144384 3.018575 2.564277 1.078952 1.738708 12 C 2.559358 2.665622 3.439537 1.522865 2.113738 13 H 3.500327 3.602363 4.252590 2.211211 2.410582 14 C 2.946008 2.742790 3.987963 2.535870 3.273290 15 H 4.007914 3.708633 5.039705 3.505217 4.134837 16 H 2.622608 2.313381 3.687656 2.796788 3.644265 11 12 13 14 15 11 H 0.000000 12 C 2.160926 0.000000 13 H 2.674658 1.074890 0.000000 14 C 3.160495 1.332582 2.080543 0.000000 15 H 4.083188 2.092098 2.401610 1.072354 0.000000 16 H 3.415784 2.106794 3.047700 1.072634 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527076 1.505463 -1.059631 2 1 0 -1.097185 0.613578 -1.233005 3 1 0 -0.665917 2.321577 -1.741264 4 6 0 0.277295 1.634077 -0.005012 5 1 0 0.766696 2.575041 0.169522 6 6 0 0.527076 0.557895 1.043110 7 1 0 1.504720 0.117335 0.923709 8 1 0 0.509114 1.040010 2.010238 9 6 0 -0.527076 -0.557895 1.043110 10 1 0 -0.509114 -1.040010 2.010238 11 1 0 -1.504720 -0.117335 0.923709 12 6 0 -0.277295 -1.634077 -0.005012 13 1 0 -0.766696 -2.575041 0.169522 14 6 0 0.527076 -1.505463 -1.059631 15 1 0 0.665917 -2.321577 -1.741264 16 1 0 1.097185 -0.613578 -1.233005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137681 2.8405383 2.2430832 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8665719343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.000000 0.000000 -0.020967 Ang= -2.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682781630 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009595511 -0.005841817 -0.020090333 2 1 -0.002349538 -0.002761368 0.003410309 3 1 0.000191263 0.000811648 0.001342853 4 6 0.007782231 0.010545702 0.013329999 5 1 -0.000087555 -0.003957197 0.002042174 6 6 -0.007031532 0.010986336 0.002615796 7 1 -0.001858560 -0.004652725 0.001061986 8 1 -0.002073442 -0.000778807 -0.003712784 9 6 0.007031532 -0.010986336 0.002615796 10 1 0.002073442 0.000778807 -0.003712784 11 1 0.001858560 0.004652725 0.001061986 12 6 -0.007782231 -0.010545702 0.013329999 13 1 0.000087555 0.003957197 0.002042174 14 6 0.009595511 0.005841817 -0.020090333 15 1 -0.000191263 -0.000811648 0.001342853 16 1 0.002349538 0.002761368 0.003410309 ------------------------------------------------------------------- Cartesian Forces: Max 0.020090333 RMS 0.006917076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187317 RMS 0.006138651 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25494 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71487 RFO step: Lambda=-5.60339290D-03 EMin= 2.36824098D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039590 RMS(Int)= 0.00144396 Iteration 2 RMS(Cart)= 0.00169952 RMS(Int)= 0.00061309 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061309 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R2 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R3 2.51821 -0.01919 -0.00387 -0.02129 -0.02517 2.49305 R4 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R5 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R6 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R7 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R8 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R9 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02517 2.49305 R14 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R15 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 A1 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A2 2.12821 0.00233 0.00374 0.00267 0.00506 2.13327 A3 2.10337 0.00019 -0.00534 0.01825 0.01155 2.11492 A4 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A5 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A6 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A7 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A8 1.87331 -0.00747 -0.01372 0.02548 0.01053 1.88383 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A12 1.88898 -0.00303 -0.00713 0.02215 0.01368 1.90266 A13 1.88898 -0.00303 -0.00713 0.02215 0.01368 1.90266 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A16 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A17 1.87331 -0.00747 -0.01372 0.02548 0.01053 1.88383 A18 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.10337 0.00019 -0.00534 0.01825 0.01155 2.11492 A23 2.12821 0.00233 0.00374 0.00267 0.00506 2.13327 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -3.05580 -0.00324 -0.01378 -0.11197 -0.12576 3.10163 D2 0.03394 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D3 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D4 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D5 1.85275 0.00440 -0.02494 0.04822 0.02340 1.87614 D6 -2.38887 -0.00100 -0.03010 0.02627 -0.00425 -2.39312 D7 -0.30095 0.00103 -0.03852 0.08393 0.04577 -0.25517 D8 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25154 D9 0.70254 -0.00081 -0.02333 0.08364 0.05986 0.76239 D10 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90033 D11 -2.76273 0.00361 -0.02776 0.02778 -0.00019 -2.76292 D12 -0.73276 0.00140 -0.02544 0.00106 -0.02461 -0.75737 D13 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D14 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D15 -2.90698 -0.00114 -0.03486 0.03439 -0.00007 -2.90705 D16 -0.73276 0.00140 -0.02544 0.00106 -0.02461 -0.75737 D17 -0.68374 0.00329 -0.03950 0.08783 0.04878 -0.63497 D18 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D19 -2.76273 0.00361 -0.02776 0.02778 -0.00019 -2.76292 D20 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90033 D21 -0.30095 0.00103 -0.03852 0.08393 0.04577 -0.25517 D22 0.70254 -0.00081 -0.02333 0.08364 0.05986 0.76239 D23 -2.38887 -0.00100 -0.03010 0.02627 -0.00425 -2.39312 D24 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25154 D25 1.85275 0.00440 -0.02494 0.04822 0.02340 1.87614 D26 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D27 0.03394 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D28 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D29 -3.05580 -0.00324 -0.01378 -0.11197 -0.12576 3.10163 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.119863 0.001800 NO RMS Displacement 0.050181 0.001200 NO Predicted change in Energy=-3.424669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412762 0.853992 1.061890 2 1 0 -0.419650 1.187995 1.291443 3 1 0 -2.182680 1.122800 1.759688 4 6 0 -1.678267 0.110521 0.004905 5 1 0 -2.689003 -0.223549 -0.150313 6 6 0 -0.682490 -0.358585 -1.046175 7 1 0 -0.497041 -1.419146 -0.925404 8 1 0 -1.144765 -0.239420 -2.021535 9 6 0 0.682490 0.358585 -1.046175 10 1 0 1.144765 0.239420 -2.021535 11 1 0 0.497041 1.419146 -0.925404 12 6 0 1.678267 -0.110521 0.004905 13 1 0 2.689003 0.223549 -0.150313 14 6 0 1.412762 -0.853992 1.061890 15 1 0 2.182680 -1.122800 1.759688 16 1 0 0.419650 -1.187995 1.291443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072625 0.000000 3 H 1.073291 1.825316 0.000000 4 C 1.319265 2.097676 2.087679 0.000000 5 H 2.063813 3.036623 2.391051 1.075771 0.000000 6 C 2.539209 2.815218 3.509693 1.521973 2.201568 7 H 3.155161 3.423095 4.063569 2.144913 2.614367 8 H 3.282512 3.679555 4.150971 2.124511 2.426190 9 C 3.013213 2.714239 4.082413 2.596051 3.536725 10 H 4.052919 3.784575 5.113697 3.477439 4.291106 11 H 2.813554 2.410013 3.805055 2.703690 3.667437 12 C 3.406166 2.782549 4.416702 3.363805 4.371489 13 H 4.323352 3.559851 5.309431 4.371489 5.396559 14 C 3.301636 2.753205 4.161951 3.406166 4.323352 15 H 4.161951 3.511574 4.909083 4.416702 5.309431 16 H 2.753205 2.519871 3.511574 2.782549 3.559851 6 7 8 9 10 6 C 0.000000 7 H 1.083405 0.000000 8 H 1.085921 1.735742 0.000000 9 C 1.541916 2.136868 2.155875 0.000000 10 H 2.155875 2.578346 2.339066 1.085921 0.000000 11 H 2.136868 3.007341 2.578346 1.083405 1.735742 12 C 2.596051 2.703690 3.477439 1.521973 2.124511 13 H 3.536725 3.667437 4.291106 2.201568 2.426190 14 C 3.013213 2.813554 4.052919 2.539209 3.282512 15 H 4.082413 3.805055 5.113697 3.509693 4.150971 16 H 2.714239 2.410013 3.784575 2.815218 3.679555 11 12 13 14 15 11 H 0.000000 12 C 2.144913 0.000000 13 H 2.614367 1.075771 0.000000 14 C 3.155161 1.319265 2.063813 0.000000 15 H 4.063569 2.087679 2.391051 1.073291 0.000000 16 H 3.423095 2.097676 3.036623 1.072625 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506003 1.571356 -1.058517 2 1 0 -1.059557 0.681746 -1.288069 3 1 0 -0.590441 2.382468 -1.756314 4 6 0 0.278611 1.658666 -0.001531 5 1 0 0.836287 2.565412 0.153686 6 6 0 0.506003 0.581668 1.049549 7 1 0 1.495435 0.157161 0.928778 8 1 0 0.496404 1.058957 2.024909 9 6 0 -0.506003 -0.581668 1.049549 10 1 0 -0.496404 -1.058957 2.024909 11 1 0 -1.495435 -0.157161 0.928778 12 6 0 -0.278611 -1.658666 -0.001531 13 1 0 -0.836287 -2.565412 0.153686 14 6 0 0.506003 -1.571356 -1.058517 15 1 0 0.590441 -2.382468 -1.756314 16 1 0 1.059557 -0.681746 -1.288069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386921 2.7333402 2.1569212 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339934830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005890 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685999117 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476503 -0.002164753 -0.002499685 2 1 -0.001568603 0.001460961 -0.000487541 3 1 -0.000426559 0.000917458 -0.000422754 4 6 0.003580939 0.000280376 0.001903352 5 1 -0.000335679 -0.000579680 -0.001153304 6 6 0.000077696 -0.000585486 0.002084616 7 1 -0.003014685 -0.003291712 0.000595191 8 1 0.000364351 0.001469259 -0.000019875 9 6 -0.000077696 0.000585486 0.002084616 10 1 -0.000364351 -0.001469259 -0.000019875 11 1 0.003014685 0.003291712 0.000595191 12 6 -0.003580939 -0.000280376 0.001903352 13 1 0.000335679 0.000579680 -0.001153304 14 6 0.000476503 0.002164753 -0.002499685 15 1 0.000426559 -0.000917458 -0.000422754 16 1 0.001568603 -0.001460961 -0.000487541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580939 RMS 0.001617151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388409 RMS 0.002009101 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20708 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47987 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54219041D-03 EMin= 2.33591977D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559842 RMS(Int)= 0.00097354 Iteration 2 RMS(Cart)= 0.00208533 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 ClnCor: largest displacement from symmetrization is 3.41D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 R2 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R3 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R4 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R5 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R6 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R7 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R8 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R9 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R15 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 A1 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A2 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A3 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A4 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A5 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A6 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A7 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A8 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A9 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A12 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A13 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A16 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A23 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D2 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D3 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D4 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D5 1.87614 0.00366 0.00075 0.10121 0.10185 1.97799 D6 -2.39312 0.00182 -0.00014 0.08807 0.08794 -2.30518 D7 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D8 -1.25154 0.00225 0.00280 0.06490 0.06766 -1.18388 D9 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D10 2.90033 -0.00100 0.00352 0.04501 0.04860 2.94893 D11 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D12 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D13 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34396 D14 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D15 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D16 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D17 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D18 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D19 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D20 2.90033 -0.00100 0.00352 0.04501 0.04860 2.94893 D21 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D22 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D23 -2.39312 0.00182 -0.00014 0.08807 0.08794 -2.30518 D24 -1.25154 0.00225 0.00280 0.06490 0.06766 -1.18388 D25 1.87614 0.00366 0.00075 0.10121 0.10185 1.97799 D26 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D27 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D28 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D29 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.148207 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429091 0.878299 1.053202 2 1 0 -0.451128 1.266422 1.259263 3 1 0 -2.204959 1.159193 1.740127 4 6 0 -1.673696 0.093977 0.026002 5 1 0 -2.674687 -0.275517 -0.116319 6 6 0 -0.687900 -0.351893 -1.037372 7 1 0 -0.529353 -1.424053 -0.945780 8 1 0 -1.158849 -0.198318 -2.004624 9 6 0 0.687900 0.351893 -1.037372 10 1 0 1.158849 0.198318 -2.004624 11 1 0 0.529353 1.424053 -0.945780 12 6 0 1.673696 -0.093977 0.026002 13 1 0 2.674687 0.275517 -0.116319 14 6 0 1.429091 -0.878299 1.053202 15 1 0 2.204959 -1.159193 1.740127 16 1 0 0.451128 -1.266422 1.259263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072153 0.000000 3 H 1.073657 1.821716 0.000000 4 C 1.315345 2.095288 2.086900 0.000000 5 H 2.061694 3.035460 2.392788 1.076459 0.000000 6 C 2.536382 2.819492 3.507043 1.517023 2.191232 7 H 3.179038 3.479511 4.085941 2.135017 2.570914 8 H 3.253066 3.646820 4.118294 2.115171 2.422689 9 C 3.021465 2.721816 4.090827 2.602771 3.542453 10 H 4.063263 3.792866 5.124612 3.486781 4.299560 11 H 2.851189 2.418348 3.841967 2.750798 3.720540 12 C 3.409948 2.808291 4.421835 3.352665 4.354498 13 H 4.309538 3.555959 5.295113 4.354498 5.377680 14 C 3.354823 2.859635 4.222506 3.409948 4.309538 15 H 4.222506 3.629000 4.982197 4.421835 5.295113 16 H 2.859635 2.688749 3.629000 2.808291 3.555959 6 7 8 9 10 6 C 0.000000 7 H 1.087682 0.000000 8 H 1.086718 1.737769 0.000000 9 C 1.545360 2.155012 2.156105 0.000000 10 H 2.156105 2.569681 2.351391 1.086718 0.000000 11 H 2.155012 3.038514 2.569681 1.087682 1.737769 12 C 2.602771 2.750798 3.486781 1.517023 2.115171 13 H 3.542453 3.720540 4.299560 2.191232 2.422689 14 C 3.021465 2.851189 4.063263 2.536382 3.253066 15 H 4.090827 3.841967 5.124612 3.507043 4.118294 16 H 2.721816 2.418348 3.792866 2.819492 3.646820 11 12 13 14 15 11 H 0.000000 12 C 2.135017 0.000000 13 H 2.570914 1.076459 0.000000 14 C 3.179038 1.315345 2.061694 0.000000 15 H 4.085941 2.086900 2.392788 1.073657 0.000000 16 H 3.479511 2.095288 3.035460 1.072153 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507491 1.598800 -1.045217 2 1 0 -1.120136 0.743396 -1.251278 3 1 0 -0.592860 2.419522 -1.732142 4 6 0 0.312679 1.646913 -0.018017 5 1 0 0.912802 2.529161 0.124305 6 6 0 0.507491 0.582656 1.045357 7 1 0 1.509707 0.170072 0.953766 8 1 0 0.472098 1.076747 2.012609 9 6 0 -0.507491 -0.582656 1.045357 10 1 0 -0.472098 -1.076747 2.012609 11 1 0 -1.509707 -0.170072 0.953766 12 6 0 -0.312679 -1.646913 -0.018017 13 1 0 -0.912802 -2.529161 0.124305 14 6 0 0.507491 -1.598800 -1.045217 15 1 0 0.592860 -2.419522 -1.732142 16 1 0 1.120136 -0.743396 -1.251278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459879 2.6958917 2.1551489 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858731427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005780 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686991155 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401908 0.002336445 0.000576941 2 1 -0.000514020 0.000449266 -0.000281469 3 1 -0.000251631 -0.000774303 0.000047049 4 6 0.000156076 0.000830130 -0.001637490 5 1 -0.000114490 -0.000806271 -0.000303456 6 6 0.002352795 -0.002848122 0.002034528 7 1 -0.000810672 -0.000033597 -0.000372305 8 1 0.000899656 0.001126240 -0.000063799 9 6 -0.002352795 0.002848122 0.002034528 10 1 -0.000899656 -0.001126240 -0.000063799 11 1 0.000810672 0.000033597 -0.000372305 12 6 -0.000156076 -0.000830130 -0.001637490 13 1 0.000114490 0.000806271 -0.000303456 14 6 -0.000401908 -0.002336445 0.000576941 15 1 0.000251631 0.000774303 0.000047049 16 1 0.000514020 -0.000449266 -0.000281469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848122 RMS 0.001154329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700278 RMS 0.000952441 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7470D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74336219D-04 EMin= 1.94875017D-03 Quartic linear search produced a step of 0.42600. Iteration 1 RMS(Cart)= 0.07413347 RMS(Int)= 0.00271952 Iteration 2 RMS(Cart)= 0.00344553 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 ClnCor: largest displacement from symmetrization is 2.62D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R2 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R3 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R4 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R5 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R6 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R7 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R8 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R9 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R15 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 A1 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A2 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A3 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A4 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A5 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A6 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A7 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A8 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A12 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A13 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A16 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A23 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 3.12415 0.00066 0.00960 -0.04318 -0.03358 3.09057 D2 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D3 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D4 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D5 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D6 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D7 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D8 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D9 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D10 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D11 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D12 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D13 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D14 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D15 -2.96365 -0.00025 -0.02411 -0.02555 -0.04979 -3.01344 D16 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D17 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D18 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D19 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D20 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D21 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D22 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D23 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D24 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D25 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D26 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D27 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D28 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D29 3.12415 0.00066 0.00960 -0.04318 -0.03358 3.09057 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.248727 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444208 0.946206 1.020474 2 1 0 -0.485366 1.398043 1.179284 3 1 0 -2.210563 1.199361 1.728570 4 6 0 -1.667049 0.090588 0.046348 5 1 0 -2.638919 -0.366603 -0.034123 6 6 0 -0.688527 -0.347689 -1.023838 7 1 0 -0.551555 -1.426597 -0.958081 8 1 0 -1.160971 -0.159890 -1.984135 9 6 0 0.688527 0.347689 -1.023838 10 1 0 1.160971 0.159890 -1.984135 11 1 0 0.551555 1.426597 -0.958081 12 6 0 1.667049 -0.090588 0.046348 13 1 0 2.638919 0.366603 -0.034123 14 6 0 1.444208 -0.946206 1.020474 15 1 0 2.210563 -1.199361 1.728570 16 1 0 0.485366 -1.398043 1.179284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071800 0.000000 3 H 1.073679 1.821399 0.000000 4 C 1.315546 2.095080 2.086781 0.000000 5 H 2.064698 3.037124 2.396417 1.077047 0.000000 6 C 2.534645 2.818262 3.505096 1.514889 2.187218 7 H 3.215852 3.542782 4.106830 2.134257 2.516819 8 H 3.214241 3.590379 4.090645 2.107537 2.455526 9 C 3.014297 2.708323 4.087274 2.600026 3.544241 10 H 4.053754 3.775006 5.121710 3.482149 4.303360 11 H 2.851056 2.375784 3.859925 2.777769 3.774704 12 C 3.421079 2.851746 4.419243 3.339017 4.315556 13 H 4.256764 3.506762 5.226666 4.315556 5.328524 14 C 3.453139 3.040391 4.296766 3.421079 4.256764 15 H 4.296766 3.783682 5.029931 4.419243 5.226666 16 H 3.040391 2.959801 3.783682 2.851746 3.506762 6 7 8 9 10 6 C 0.000000 7 H 1.089554 0.000000 8 H 1.086574 1.740323 0.000000 9 C 1.542669 2.165691 2.144866 0.000000 10 H 2.144866 2.549995 2.343859 1.086574 0.000000 11 H 2.165691 3.059014 2.549995 1.089554 1.740323 12 C 2.600026 2.777769 3.482149 1.514889 2.107537 13 H 3.544241 3.774704 4.303360 2.187218 2.455526 14 C 3.014297 2.851056 4.053754 2.534645 3.214241 15 H 4.087274 3.859925 5.121710 3.505096 4.090645 16 H 2.708323 2.375784 3.775006 2.818262 3.590379 11 12 13 14 15 11 H 0.000000 12 C 2.134257 0.000000 13 H 2.516819 1.077047 0.000000 14 C 3.215852 1.315546 2.064698 0.000000 15 H 4.106830 2.086781 2.396417 1.073679 0.000000 16 H 3.542782 2.095080 3.037124 1.071800 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520794 1.646152 -1.012238 2 1 0 -1.214900 0.845058 -1.171049 3 1 0 -0.557466 2.452404 -1.720334 4 6 0 0.363211 1.629520 -0.038112 5 1 0 1.065992 2.441711 0.042358 6 6 0 0.520794 0.568974 1.032073 7 1 0 1.522563 0.145580 0.966316 8 1 0 0.467632 1.074588 1.992371 9 6 0 -0.520794 -0.568974 1.032073 10 1 0 -0.467632 -1.074588 1.992371 11 1 0 -1.522563 -0.145580 0.966316 12 6 0 -0.363211 -1.629520 -0.038112 13 1 0 -1.065992 -2.441711 0.042358 14 6 0 0.520794 -1.646152 -1.012238 15 1 0 0.557466 -2.452404 -1.720334 16 1 0 1.214900 -0.845058 -1.171049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673063 2.6366709 2.1658583 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451830573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 0.011327 Ang= 1.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687546288 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603942 -0.000714363 0.001545082 2 1 -0.000337086 0.001203970 -0.000766156 3 1 -0.000318431 0.000090588 -0.000484551 4 6 0.000413445 -0.000616193 0.000743775 5 1 -0.000330510 0.000683083 -0.000620591 6 6 0.000817540 -0.000908182 0.000928489 7 1 0.000254989 0.002014791 -0.000445271 8 1 0.000380354 -0.000157052 -0.000900776 9 6 -0.000817540 0.000908182 0.000928489 10 1 -0.000380354 0.000157052 -0.000900776 11 1 -0.000254989 -0.002014791 -0.000445271 12 6 -0.000413445 0.000616193 0.000743775 13 1 0.000330510 -0.000683083 -0.000620591 14 6 -0.000603942 0.000714363 0.001545082 15 1 0.000318431 -0.000090588 -0.000484551 16 1 0.000337086 -0.001203970 -0.000766156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014791 RMS 0.000803128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044608 RMS 0.000670017 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08814674D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625611 RMS(Int)= 0.00035129 Iteration 2 RMS(Cart)= 0.00050204 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R2 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R3 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R4 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R5 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R6 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R7 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R8 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R9 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R15 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 A1 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A2 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A3 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A4 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A5 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A6 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A7 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A8 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A12 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A13 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A16 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A17 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A18 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A23 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D2 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D3 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D4 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D5 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D6 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D7 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D8 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D9 0.95468 0.00009 0.00186 0.01758 0.01945 0.97412 D10 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D11 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D12 -0.84571 0.00010 -0.00048 -0.01675 -0.01723 -0.86294 D13 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D14 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D15 -3.01344 -0.00035 -0.00067 -0.02086 -0.02151 -3.03495 D16 -0.84571 0.00010 -0.00048 -0.01675 -0.01723 -0.86294 D17 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76033 D18 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D19 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D20 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D21 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D22 0.95468 0.00009 0.00186 0.01758 0.01945 0.97412 D23 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D24 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D25 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D26 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D27 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D28 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D29 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.102596 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452363 0.965382 1.014823 2 1 0 -0.506964 1.452335 1.152809 3 1 0 -2.224001 1.220062 1.716532 4 6 0 -1.662599 0.087022 0.059172 5 1 0 -2.628929 -0.383749 -0.014121 6 6 0 -0.686996 -0.345627 -1.015838 7 1 0 -0.549493 -1.422817 -0.961183 8 1 0 -1.156987 -0.151817 -1.977695 9 6 0 0.686996 0.345627 -1.015838 10 1 0 1.156987 0.151817 -1.977695 11 1 0 0.549493 1.422817 -0.961183 12 6 0 1.662599 -0.087022 0.059172 13 1 0 2.628929 0.383749 -0.014121 14 6 0 1.452363 -0.965382 1.014823 15 1 0 2.224001 -1.220062 1.716532 16 1 0 0.506964 -1.452335 1.152809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072354 0.000000 3 H 1.073631 1.822073 0.000000 4 C 1.314908 2.096572 2.084657 0.000000 5 H 2.064748 3.039023 2.394021 1.077399 0.000000 6 C 2.535372 2.822783 3.504228 1.514805 2.185404 7 H 3.228509 3.568931 4.118124 2.135356 2.510109 8 H 3.207887 3.577134 4.082632 2.112230 2.464960 9 C 3.014057 2.711710 4.087100 2.596752 3.539885 10 H 4.052870 3.776259 5.120502 3.478950 4.298326 11 H 2.849785 2.363458 3.860510 2.778278 3.776635 12 C 3.424005 2.876224 4.422779 3.329751 4.302399 13 H 4.248996 3.512467 5.219723 4.302399 5.313579 14 C 3.487876 3.115021 4.334075 3.424005 4.248996 15 H 4.334075 3.862338 5.073354 4.422779 5.219723 16 H 3.115021 3.076549 3.862338 2.876224 3.512467 6 7 8 9 10 6 C 0.000000 7 H 1.087306 0.000000 8 H 1.087944 1.737177 0.000000 9 C 1.538079 2.158538 2.138432 0.000000 10 H 2.138432 2.534727 2.333810 1.087944 0.000000 11 H 2.158538 3.050476 2.534727 1.087306 1.737177 12 C 2.596752 2.778278 3.478950 1.514805 2.112230 13 H 3.539885 3.776635 4.298326 2.185404 2.464960 14 C 3.014057 2.849785 4.052870 2.535372 3.207887 15 H 4.087100 3.860510 5.120502 3.504228 4.082632 16 H 2.711710 2.363458 3.776259 2.822783 3.577134 11 12 13 14 15 11 H 0.000000 12 C 2.135356 0.000000 13 H 2.510109 1.077399 0.000000 14 C 3.228509 1.314908 2.064748 0.000000 15 H 4.118124 2.084657 2.394021 1.073631 0.000000 16 H 3.568931 2.096572 3.039023 1.072354 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523135 1.663625 -1.003289 2 1 0 -1.253916 0.891057 -1.141275 3 1 0 -0.553048 2.475655 -1.704998 4 6 0 0.379035 1.621155 -0.047638 5 1 0 1.100097 2.418329 0.025655 6 6 0 0.523135 0.563695 1.027372 7 1 0 1.519525 0.131892 0.972717 8 1 0 0.467755 1.069052 1.989229 9 6 0 -0.523135 -0.563695 1.027372 10 1 0 -0.467755 -1.069052 1.989229 11 1 0 -1.519525 -0.131892 0.972717 12 6 0 -0.379035 -1.621155 -0.047638 13 1 0 -1.100097 -2.418329 0.025655 14 6 0 0.523135 -1.663625 -1.003289 15 1 0 0.553048 -2.475655 -1.704998 16 1 0 1.253916 -0.891057 -1.141275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773287 2.6170486 2.1674096 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893504972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003524 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687692110 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497212 0.000882554 0.001106139 2 1 -0.000340557 0.000054828 -0.000244939 3 1 -0.000013830 -0.000135753 -0.000013889 4 6 -0.000480188 -0.000716486 -0.001407762 5 1 0.000061033 0.000227658 0.000200972 6 6 -0.000275896 -0.000807841 -0.000031558 7 1 0.000002314 0.000445857 0.000124312 8 1 -0.000203835 -0.000113467 0.000266726 9 6 0.000275896 0.000807841 -0.000031558 10 1 0.000203835 0.000113467 0.000266726 11 1 -0.000002314 -0.000445857 0.000124312 12 6 0.000480188 0.000716486 -0.001407762 13 1 -0.000061033 -0.000227658 0.000200972 14 6 -0.000497212 -0.000882554 0.001106139 15 1 0.000013830 0.000135753 -0.000013889 16 1 0.000340557 -0.000054828 -0.000244939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407762 RMS 0.000513917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174135 RMS 0.000294795 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7679D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42037 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35288964D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03294 -0.07019 Iteration 1 RMS(Cart)= 0.01472563 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011017 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 6.18D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R2 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R3 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R4 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R5 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R6 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R7 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R8 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R9 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R15 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 A1 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A2 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A3 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A4 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A5 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A6 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A7 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A8 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A9 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A12 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A13 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A16 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A23 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D2 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D3 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00326 D4 3.11454 0.00008 0.00075 0.00015 0.00090 3.11544 D5 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D6 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13609 D7 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D8 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D9 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D10 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D11 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D12 -0.86294 0.00028 -0.00316 0.01358 0.01042 -0.85252 D13 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D14 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D15 -3.03495 0.00020 -0.00430 0.01749 0.01319 -3.02177 D16 -0.86294 0.00028 -0.00316 0.01358 0.01042 -0.85252 D17 -0.76033 -0.00009 -0.00429 0.01080 0.00651 -0.75381 D18 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D19 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D20 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D21 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D22 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D23 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13609 D24 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D25 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D26 3.11454 0.00008 0.00075 0.00015 0.00090 3.11544 D27 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D28 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00326 D29 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.045470 0.001800 NO RMS Displacement 0.014731 0.001200 NO Predicted change in Energy=-2.399670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455489 0.978328 1.007224 2 1 0 -0.514616 1.476396 1.132692 3 1 0 -2.226513 1.233512 1.709257 4 6 0 -1.663276 0.086836 0.061571 5 1 0 -2.625777 -0.392666 -0.000195 6 6 0 -0.686342 -0.348392 -1.011861 7 1 0 -0.545629 -1.423767 -0.950521 8 1 0 -1.158560 -0.161138 -1.973669 9 6 0 0.686342 0.348392 -1.011861 10 1 0 1.158560 0.161138 -1.973669 11 1 0 0.545629 1.423767 -0.950521 12 6 0 1.663276 -0.086836 0.061571 13 1 0 2.625777 0.392666 -0.000195 14 6 0 1.455489 -0.978328 1.007224 15 1 0 2.226513 -1.233512 1.709257 16 1 0 0.514616 -1.476396 1.132692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071941 0.000000 3 H 1.073521 1.822639 0.000000 4 C 1.316128 2.097045 2.084939 0.000000 5 H 2.064967 3.038721 2.392925 1.077100 0.000000 6 C 2.535444 2.821072 3.504144 1.515281 2.187883 7 H 3.229654 3.570949 4.118363 2.134335 2.508646 8 H 3.205039 3.570106 4.080382 2.111500 2.470006 9 C 3.010144 2.704404 4.083215 2.596415 3.541577 10 H 4.048058 3.765488 5.115921 3.480011 4.303777 11 H 2.834723 2.338089 3.846477 2.773260 3.776289 12 C 3.428634 2.886903 4.425906 3.331082 4.300386 13 H 4.244364 3.509981 5.212865 4.300386 5.309949 14 C 3.507462 3.150036 4.352266 3.428634 4.244364 15 H 4.352266 3.897411 5.090741 4.425906 5.212865 16 H 3.150036 3.127028 3.897411 2.886903 3.509981 6 7 8 9 10 6 C 0.000000 7 H 1.086275 0.000000 8 H 1.087717 1.736879 0.000000 9 C 1.539406 2.159180 2.142045 0.000000 10 H 2.142045 2.542246 2.339424 1.087717 0.000000 11 H 2.159180 3.049473 2.542246 1.086275 1.736879 12 C 2.596415 2.773260 3.480011 1.515281 2.111500 13 H 3.541577 3.776289 4.303777 2.187883 2.470006 14 C 3.010144 2.834723 4.048058 2.535444 3.205039 15 H 4.083215 3.846477 5.115921 3.504144 4.080382 16 H 2.704404 2.338089 3.765488 2.821072 3.570106 11 12 13 14 15 11 H 0.000000 12 C 2.134335 0.000000 13 H 2.508646 1.077100 0.000000 14 C 3.229654 1.316128 2.064967 0.000000 15 H 4.118363 2.084939 2.392925 1.073521 0.000000 16 H 3.570949 2.097045 3.038721 1.071941 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527894 1.672394 -0.995956 2 1 0 -1.271202 0.910286 -1.121423 3 1 0 -0.555157 2.484092 -1.697989 4 6 0 0.386003 1.620194 -0.050303 5 1 0 1.117601 2.408290 0.011463 6 6 0 0.527894 0.560152 1.023129 7 1 0 1.519870 0.121728 0.961789 8 1 0 0.481490 1.066017 1.984937 9 6 0 -0.527894 -0.560152 1.023129 10 1 0 -0.481490 -1.066017 1.984937 11 1 0 -1.519870 -0.121728 0.961789 12 6 0 -0.386003 -1.620194 -0.050303 13 1 0 -1.117601 -2.408290 0.011463 14 6 0 0.527894 -1.672394 -0.995956 15 1 0 0.555157 -2.484092 -1.697989 16 1 0 1.271202 -0.910286 -1.121423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884447 2.6017254 2.1693021 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080770058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001465 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233015 -0.000340153 -0.000352633 2 1 -0.000112456 0.000086597 0.000063041 3 1 0.000067086 -0.000020726 0.000118027 4 6 0.000451248 0.000514441 0.000133043 5 1 0.000003530 0.000032232 -0.000051689 6 6 -0.000261507 0.000048611 0.000194335 7 1 0.000094412 -0.000152025 -0.000079725 8 1 0.000120121 -0.000049994 -0.000024399 9 6 0.000261507 -0.000048611 0.000194335 10 1 -0.000120121 0.000049994 -0.000024399 11 1 -0.000094412 0.000152025 -0.000079725 12 6 -0.000451248 -0.000514441 0.000133043 13 1 -0.000003530 -0.000032232 -0.000051689 14 6 0.000233015 0.000340153 -0.000352633 15 1 -0.000067086 0.000020726 0.000118027 16 1 0.000112456 -0.000086597 0.000063041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514441 RMS 0.000203249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488737 RMS 0.000139806 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3381D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24395 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81629555D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86111 0.18755 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217703 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 4.05D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R2 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R3 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R4 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R5 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R6 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R7 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R8 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R9 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R15 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 A1 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A2 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A3 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A4 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A5 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A6 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A7 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A8 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A12 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A13 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A16 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A23 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D2 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D3 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 D4 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D5 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D6 -2.13609 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D7 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D8 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D9 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D10 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D11 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D12 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D13 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D14 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D15 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D16 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D17 -0.75381 0.00011 -0.00229 0.00536 0.00308 -0.75074 D18 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D19 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D20 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D21 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D22 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D23 -2.13609 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D24 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D25 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D26 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D27 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D28 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 D29 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.005595 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.820008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456958 0.978646 1.007536 2 1 0 -0.517000 1.477968 1.134876 3 1 0 -2.228354 1.231927 1.709901 4 6 0 -1.663371 0.088740 0.060498 5 1 0 -2.626134 -0.390000 -0.003156 6 6 0 -0.686254 -0.348136 -1.011404 7 1 0 -0.545591 -1.423672 -0.949770 8 1 0 -1.157332 -0.161792 -1.973981 9 6 0 0.686254 0.348136 -1.011404 10 1 0 1.157332 0.161792 -1.973981 11 1 0 0.545591 1.423672 -0.949770 12 6 0 1.663371 -0.088740 0.060498 13 1 0 2.626134 0.390000 -0.003156 14 6 0 1.456958 -0.978646 1.007536 15 1 0 2.228354 -1.231927 1.709901 16 1 0 0.517000 -1.477968 1.134876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071941 0.000000 3 H 1.073554 1.822065 0.000000 4 C 1.315834 2.097238 2.084853 0.000000 5 H 2.064379 3.038563 2.392371 1.077105 0.000000 6 C 2.535834 2.823087 3.504307 1.514791 2.186653 7 H 3.229980 3.572965 4.117978 2.134822 2.508629 8 H 3.206215 3.572649 4.081730 2.111385 2.468524 9 C 3.011149 2.707556 4.084302 2.595573 3.540243 10 H 4.048605 3.768381 5.116545 3.478621 4.301539 11 H 2.835365 2.340469 3.847776 2.771678 3.774298 12 C 3.431129 2.891864 4.428342 3.331473 4.300542 13 H 4.247310 3.515407 5.216269 4.300542 5.309870 14 C 3.510256 3.153994 4.354477 3.431129 4.247310 15 H 4.354477 3.900147 5.092427 4.428342 5.216269 16 H 3.153994 3.131567 3.900147 2.891864 3.515407 6 7 8 9 10 6 C 0.000000 7 H 1.086446 0.000000 8 H 1.087746 1.736542 0.000000 9 C 1.539016 2.158829 2.141352 0.000000 10 H 2.141352 2.542174 2.337172 1.087746 0.000000 11 H 2.158829 3.049270 2.542174 1.086446 1.736542 12 C 2.595573 2.771678 3.478621 1.514791 2.111385 13 H 3.540243 3.774298 4.301539 2.186653 2.468524 14 C 3.011149 2.835365 4.048605 2.535834 3.206215 15 H 4.084302 3.847776 5.116545 3.504307 4.081730 16 H 2.707556 2.340469 3.768381 2.823087 3.572649 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.508629 1.077105 0.000000 14 C 3.229980 1.315834 2.064379 0.000000 15 H 4.117978 2.084853 2.392371 1.073554 0.000000 16 H 3.572965 2.097238 3.038563 1.071941 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527664 1.673931 -0.996334 2 1 0 -1.271971 0.913109 -1.123674 3 1 0 -0.552937 2.485451 -1.698699 4 6 0 0.384321 1.620795 -0.049296 5 1 0 1.115318 2.409304 0.014358 6 6 0 0.527664 0.560101 1.022606 7 1 0 1.519778 0.121608 0.960972 8 1 0 0.481848 1.064620 1.985183 9 6 0 -0.527664 -0.560101 1.022606 10 1 0 -0.481848 -1.064620 1.985183 11 1 0 -1.519778 -0.121608 0.960972 12 6 0 -0.384321 -1.620795 -0.049296 13 1 0 -1.115318 -2.409304 0.014358 14 6 0 0.527664 -1.673931 -0.996334 15 1 0 0.552937 -2.485451 -1.698699 16 1 0 1.271971 -0.913109 -1.123674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910303 2.5998158 2.1674657 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991394579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047187 0.000008735 -0.000058556 2 1 -0.000001405 -0.000028887 0.000042565 3 1 -0.000012199 0.000017250 -0.000012795 4 6 0.000059364 -0.000021093 0.000038901 5 1 -0.000027405 -0.000007818 0.000042965 6 6 -0.000183131 0.000098311 -0.000133253 7 1 0.000003031 -0.000036986 0.000068862 8 1 0.000041398 -0.000028784 0.000011310 9 6 0.000183131 -0.000098311 -0.000133253 10 1 -0.000041398 0.000028784 0.000011310 11 1 -0.000003031 0.000036986 0.000068862 12 6 -0.000059364 0.000021093 0.000038901 13 1 0.000027405 0.000007818 0.000042965 14 6 0.000047187 -0.000008735 -0.000058556 15 1 0.000012199 -0.000017250 -0.000012795 16 1 0.000001405 0.000028887 0.000042565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183131 RMS 0.000060166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149078 RMS 0.000040207 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1500D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05129 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31886 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50322197D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99492 0.03221 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202255 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.69D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R2 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R3 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R4 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R5 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R6 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R7 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R8 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R9 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R15 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 A1 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A2 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A3 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A4 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A5 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A6 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A7 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A8 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A12 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A13 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A16 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A23 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D2 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D3 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D4 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D5 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D6 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D7 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D8 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D9 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D10 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D11 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D12 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D13 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D14 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D15 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D16 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D17 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D18 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D19 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D20 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D21 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D22 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D23 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D24 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D25 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D26 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D27 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D28 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D29 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005334 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.698693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458360 0.979558 1.006939 2 1 0 -0.518118 1.477902 1.135905 3 1 0 -2.230617 1.233647 1.708066 4 6 0 -1.664071 0.089361 0.059976 5 1 0 -2.627214 -0.388554 -0.004471 6 6 0 -0.686150 -0.348486 -1.010836 7 1 0 -0.544755 -1.423839 -0.946948 8 1 0 -1.156378 -0.164207 -1.974131 9 6 0 0.686150 0.348486 -1.010836 10 1 0 1.156378 0.164207 -1.974131 11 1 0 0.544755 1.423839 -0.946948 12 6 0 1.664071 -0.089361 0.059976 13 1 0 2.627214 0.388554 -0.004471 14 6 0 1.458360 -0.979558 1.006939 15 1 0 2.230617 -1.233647 1.708066 16 1 0 0.518118 -1.477902 1.135905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071930 0.000000 3 H 1.073555 1.821999 0.000000 4 C 1.315867 2.097350 2.084842 0.000000 5 H 2.064194 3.038486 2.391988 1.077126 0.000000 6 C 2.536025 2.823548 3.504418 1.514819 2.186802 7 H 3.229344 3.571987 4.117458 2.134605 2.509325 8 H 3.207205 3.574384 4.082469 2.111785 2.468450 9 C 3.011410 2.708199 4.084540 2.595636 3.540392 10 H 4.048262 3.768562 5.116054 3.478236 4.301241 11 H 2.833289 2.338995 3.845512 2.770134 3.772853 12 C 3.433497 2.894113 4.431157 3.332938 4.302185 13 H 4.250194 3.518558 5.219721 4.302185 5.311582 14 C 3.513601 3.156297 4.358717 3.433497 4.250194 15 H 4.358717 3.903257 5.098054 4.431157 5.219721 16 H 3.156297 3.132183 3.903257 2.894113 3.518558 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 4.084540 3.845512 5.116054 3.504418 4.082469 16 H 2.708199 2.338995 3.768562 2.823548 3.574384 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 4.117458 2.084842 2.391988 1.073555 0.000000 16 H 3.571987 2.097350 3.038486 1.071930 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528014 1.675574 -0.995856 2 1 0 -1.271522 0.914262 -1.124823 3 1 0 -0.553757 2.488150 -1.696983 4 6 0 0.384047 1.621612 -0.048893 5 1 0 1.114422 2.410662 0.015553 6 6 0 0.528014 0.559862 1.021918 7 1 0 1.519711 0.120642 0.958030 8 1 0 0.483978 1.062986 1.985213 9 6 0 -0.528014 -0.559862 1.021918 10 1 0 -0.483978 -1.062986 1.985213 11 1 0 -1.519711 -0.120642 0.958030 12 6 0 -0.384047 -1.621612 -0.048893 13 1 0 -1.114422 -2.410662 0.015553 14 6 0 0.528014 -1.675574 -0.995856 15 1 0 0.553757 -2.488150 -1.696983 16 1 0 1.271522 -0.914262 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730936991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical Computational\HF 3-21G\Gauche1 optimisation\Gauche1 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003064 -0.000072029 -0.000031175 2 1 0.000007276 0.000009065 0.000000991 3 1 -0.000007846 0.000002285 -0.000003897 4 6 -0.000004103 0.000069261 0.000001732 5 1 -0.000007738 -0.000017835 0.000009592 6 6 -0.000055232 -0.000003017 -0.000001901 7 1 -0.000012052 -0.000018146 0.000007160 8 1 -0.000025807 -0.000002199 0.000017498 9 6 0.000055232 0.000003017 -0.000001901 10 1 0.000025807 0.000002199 0.000017498 11 1 0.000012052 0.000018146 0.000007160 12 6 0.000004103 -0.000069261 0.000001732 13 1 0.000007738 0.000017835 0.000009592 14 6 0.000003064 0.000072029 -0.000031175 15 1 0.000007846 -0.000002285 -0.000003897 16 1 -0.000007276 -0.000009065 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072029 RMS 0.000026013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111568 RMS 0.000022003 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94142239D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92844 0.09970 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037428 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R2 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R3 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R4 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R5 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R6 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R7 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R8 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R9 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 A1 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A2 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A3 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A4 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A5 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A6 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A7 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A8 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A12 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A13 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A16 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A23 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D2 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D3 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D4 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D5 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D6 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D7 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D8 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D9 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D10 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D11 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D12 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D13 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D14 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D15 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D16 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D17 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D18 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D19 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D20 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D21 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D22 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D23 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D24 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D25 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D26 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D27 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D28 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D29 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5626 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1751 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8822 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9985 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1794 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3371 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4042 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3997 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9834 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9834 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4042 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3371 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1794 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1751 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.898 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0685 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6773 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8611 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6355 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5644 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.341 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1624 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2335 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4988 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.774 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1885 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8515 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7715 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1885 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4988 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2335 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5644 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.341 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8611 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6773 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.3561 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0685 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458360 0.979558 1.006939 2 1 0 -0.518118 1.477902 1.135905 3 1 0 -2.230617 1.233647 1.708066 4 6 0 -1.664071 0.089361 0.059976 5 1 0 -2.627214 -0.388554 -0.004471 6 6 0 -0.686150 -0.348486 -1.010836 7 1 0 -0.544755 -1.423839 -0.946948 8 1 0 -1.156378 -0.164207 -1.974131 9 6 0 0.686150 0.348486 -1.010836 10 1 0 1.156378 0.164207 -1.974131 11 1 0 0.544755 1.423839 -0.946948 12 6 0 1.664071 -0.089361 0.059976 13 1 0 2.627214 0.388554 -0.004471 14 6 0 1.458360 -0.979558 1.006939 15 1 0 2.230617 -1.233647 1.708066 16 1 0 0.518118 -1.477902 1.135905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071930 0.000000 3 H 1.073555 1.821999 0.000000 4 C 1.315867 2.097350 2.084842 0.000000 5 H 2.064194 3.038486 2.391988 1.077126 0.000000 6 C 2.536025 2.823548 3.504418 1.514819 2.186802 7 H 3.229344 3.571987 4.117458 2.134605 2.509325 8 H 3.207205 3.574384 4.082469 2.111785 2.468450 9 C 3.011410 2.708199 4.084540 2.595636 3.540392 10 H 4.048262 3.768562 5.116054 3.478236 4.301241 11 H 2.833289 2.338995 3.845512 2.770134 3.772853 12 C 3.433497 2.894113 4.431157 3.332938 4.302185 13 H 4.250194 3.518558 5.219721 4.302185 5.311582 14 C 3.513601 3.156297 4.358717 3.433497 4.250194 15 H 4.358717 3.903257 5.098054 4.431157 5.219721 16 H 3.156297 3.132183 3.903257 2.894113 3.518558 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 4.084540 3.845512 5.116054 3.504418 4.082469 16 H 2.708199 2.338995 3.768562 2.823548 3.574384 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 4.117458 2.084842 2.391988 1.073555 0.000000 16 H 3.571987 2.097350 3.038486 1.071930 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528014 1.675574 -0.995856 2 1 0 -1.271522 0.914262 -1.124823 3 1 0 -0.553757 2.488150 -1.696983 4 6 0 0.384047 1.621612 -0.048893 5 1 0 1.114422 2.410662 0.015553 6 6 0 0.528014 0.559862 1.021918 7 1 0 1.519711 0.120642 0.958030 8 1 0 0.483978 1.062986 1.985213 9 6 0 -0.528014 -0.559862 1.021918 10 1 0 -0.483978 -1.062986 1.985213 11 1 0 -1.519711 -0.120642 0.958030 12 6 0 -0.384047 -1.621612 -0.048893 13 1 0 -1.114422 -2.410662 0.015553 14 6 0 0.528014 -1.675574 -0.995856 15 1 0 0.553757 -2.488150 -1.696983 16 1 0 1.271522 -0.914262 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202859 0.396640 0.397001 0.548284 -0.044973 -0.069816 2 H 0.396640 0.455065 -0.021470 -0.049626 0.002265 -0.002900 3 H 0.397001 -0.021470 0.468710 -0.052350 -0.002727 0.002537 4 C 0.548284 -0.049626 -0.052350 5.255862 0.403811 0.268280 5 H -0.044973 0.002265 -0.002727 0.403811 0.465880 -0.042417 6 C -0.069816 -0.002900 0.002537 0.268280 -0.042417 5.429769 7 H 0.000876 0.000042 -0.000053 -0.048593 -0.000361 0.382916 8 H 0.001054 0.000025 -0.000058 -0.050645 -0.000821 0.390280 9 C -0.003172 -0.001321 0.000014 -0.072174 0.002274 0.257304 10 H -0.000034 0.000093 0.000000 0.003276 -0.000028 -0.041988 11 H 0.002151 0.000036 -0.000044 -0.002282 0.000023 -0.042191 12 C -0.001534 0.001306 0.000007 0.003953 -0.000068 -0.072174 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002274 14 C -0.002597 0.001269 0.000034 -0.001534 0.000024 -0.003172 15 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 16 H 0.001269 0.000022 0.000010 0.001306 0.000027 -0.001321 7 8 9 10 11 12 1 C 0.000876 0.001054 -0.003172 -0.000034 0.002151 -0.001534 2 H 0.000042 0.000025 -0.001321 0.000093 0.000036 0.001306 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048593 -0.050645 -0.072174 0.003276 -0.002282 0.003953 5 H -0.000361 -0.000821 0.002274 -0.000028 0.000023 -0.000068 6 C 0.382916 0.390280 0.257304 -0.041988 -0.042191 -0.072174 7 H 0.509656 -0.028477 -0.042191 -0.001064 0.003381 -0.002282 8 H -0.028477 0.506690 -0.041988 -0.003295 -0.001064 0.003276 9 C -0.042191 -0.041988 5.429769 0.390280 0.382916 0.268280 10 H -0.001064 -0.003295 0.390280 0.506690 -0.028477 -0.050645 11 H 0.003381 -0.001064 0.382916 -0.028477 0.509656 -0.048593 12 C -0.002282 0.003276 0.268280 -0.050645 -0.048593 5.255862 13 H 0.000023 -0.000028 -0.042417 -0.000821 -0.000361 0.403811 14 C 0.002151 -0.000034 -0.069816 0.001054 0.000876 0.548284 15 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052350 16 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049626 13 14 15 16 1 C 0.000024 -0.002597 0.000034 0.001269 2 H 0.000027 0.001269 0.000010 0.000022 3 H 0.000000 0.000034 0.000000 0.000010 4 C -0.000068 -0.001534 0.000007 0.001306 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002274 -0.003172 0.000014 -0.001321 7 H 0.000023 0.002151 -0.000044 0.000036 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042417 -0.069816 0.002537 -0.002900 10 H -0.000821 0.001054 -0.000058 0.000025 11 H -0.000361 0.000876 -0.000053 0.000042 12 C 0.403811 0.548284 -0.052350 -0.049626 13 H 0.465880 -0.044973 -0.002727 0.002265 14 C -0.044973 5.202859 0.397001 0.396640 15 H -0.002727 0.397001 0.468710 -0.021470 16 H 0.002265 0.396640 -0.021470 0.455065 Mulliken charges: 1 1 C -0.428067 2 H 0.218517 3 H 0.208387 4 C -0.207508 5 H 0.217092 6 C -0.457396 7 H 0.223983 8 H 0.224993 9 C -0.457396 10 H 0.224993 11 H 0.223983 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.208387 16 H 0.218517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001163 4 C 0.009583 6 C -0.008420 9 C -0.008420 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3798 YY= -38.8131 ZZ= -38.4502 XY= 2.1461 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1679 YY= -0.2654 ZZ= 0.0975 XY= 2.1461 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3652 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3739 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1803 XYZ= 3.1857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3519 YYYY= -517.4973 ZZZZ= -243.1680 XXXY= -0.4090 XXXZ= 0.0000 YYYX= 14.6641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2272 XXZZ= -63.6962 YYZZ= -117.1612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7823 N-N= 2.237730936991D+02 E-N=-9.858041618930D+02 KE= 2.312702644528D+02 Symmetry A KE= 1.167389293040D+02 Symmetry B KE= 1.145313351488D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|22-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche o ptimisation||0,1|C,-1.458360203,0.9795580498,1.0069385509|H,-0.5181184 544,1.4779024131,1.1359048168|H,-2.2306171008,1.2336471896,1.708065555 5|C,-1.6640712021,0.0893612404,0.0599756562|H,-2.6272135962,-0.3885537 705,-0.0044711452|C,-0.6861504528,-0.348485565,-1.0108359594|H,-0.5447 551417,-1.4238394671,-0.9469475601|H,-1.1563783695,-0.1642069909,-1.97 41306544|C,0.6861504528,0.348485565,-1.0108359594|H,1.1563783695,0.164 2069909,-1.9741306544|H,0.5447551417,1.4238394671,-0.9469475601|C,1.66 40712021,-0.0893612404,0.0599756562|H,2.6272135962,0.3885537705,-0.004 4711452|C,1.458360203,-0.9795580498,1.0069385509|H,2.2306171008,-1.233 6471896,1.7080655555|H,0.5181184544,-1.4779024131,1.1359048168||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6877161|RMSD=7.235e-009|RMSF=2.60 1e-005|Dipole=0.,0.,-0.1792824|Quadrupole=0.69259,-0.7650653,0.0724753 ,1.428468,0.,0.|PG=C02 [X(C6H10)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 12:26:33 2015.